CID 205020

17191-65-0

Structural Information

Molecular Formula
C12H15Cl2NO2
SMILES
CC1=CC(=CC(=C1)N(CCCl)CCCl)C(=O)O
InChI
InChI=1S/C12H15Cl2NO2/c1-9-6-10(12(16)17)8-11(7-9)15(4-2-13)5-3-14/h6-8H,2-5H2,1H3,(H,16,17)
InChIKey
XUOHIEMVNRNKFP-UHFFFAOYSA-N
Compound name
3-[bis(2-chloroethyl)amino]-5-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.04797 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.05525 158.2
[M+Na]+ 298.03719 166.2
[M-H]- 274.04069 161.2
[M+NH4]+ 293.08179 175.7
[M+K]+ 314.01113 161.4
[M+H-H2O]+ 258.04523 153.8
[M+HCOO]- 320.04617 172.0
[M+CH3COO]- 334.06182 200.6
[M+Na-2H]- 296.02264 160.1
[M]+ 275.04742 163.4
[M]- 275.04852 163.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.